2-chloro-N-(1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 549048
• 分子式: C23H24ClFN4O2
• 平均质量: 442.9136632
• 单一同位素质量: 442.15718193
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)OC)F)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H24ClFN4O2/c1-31-18-7-6-16(21(25)14-18)15-28-12-9-17(10-13-28)29-22(8-11-26-29)27-23(30)19-4-2-3-5-20(19)24/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H,27,30)
• InChIKey: LLRWYDONVWBQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 2-chloro-N-{1-[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.20994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8856955
• LogD (pH = 7.4): 3.5414894
• Log P: 3.9226363
• 摩尔折射率: 131.2963 cm^3
• 极化性: 45.19172 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5